(2S)-2-[(2S,4S)-2-(3-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]piperidine

C16H22ClNO2 — CID 15749463

IUPAC(2S)-2-[(2S,4S)-2-(3-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]piperidine
SMILESCC[C@]1(c2cccc(Cl)c2)OC[C@H]([C@@H]2CCCCN2)O1
InChIInChI=1S/C16H22ClNO2/c1-2-16(12-6-5-7-13(17)10-12)19-11-15(20-16)14-8-3-4-9-18-14/h5-7,10,14-15,18H,2-4,8-9,11H2,1H3/t14-,15+,16-/m0/s1
InChIKeyVQQSKOZPLLNEJJ-XHSDSOJGSA-N
MW295.81 g/mol
LogP3.46
Rot. Bonds3

About (2S)-2-[(2S,4S)-2-(3-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]piperidine

(2S)-2-[(2S,4S)-2-(3-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]piperidine (PubChem CID 15749463) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is (2S)-2-[(2S,4S)-2-(3-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]piperidine.

Molecular Properties

Compound Name(2S)-2-[(2S,4S)-2-(3-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]piperidine
PubChem CID15749463
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name(2S)-2-[(2S,4S)-2-(3-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]piperidine
SMILESCC[C@]1(c2cccc(Cl)c2)OC[C@H]([C@@H]2CCCCN2)O1
InChIInChI=1S/C16H22ClNO2/c1-2-16(12-6-5-7-13(17)10-12)19-11-15(20-16)14-8-3-4-9-18-14/h5-7,10,14-15,18H,2-4,8-9,11H2,1H3/t14-,15+,16-/m0/s1
InChIKeyVQQSKOZPLLNEJJ-XHSDSOJGSA-N
XLogP3.46
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,4S)-2-(3-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]piperidine?
The IUPAC name of (2S)-2-[(2S,4S)-2-(3-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]piperidine (CID 15749463) is (2S)-2-[(2S,4S)-2-(3-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]piperidine.
What is the SMILES notation for (2S)-2-[(2S,4S)-2-(3-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]piperidine?
The canonical SMILES for (2S)-2-[(2S,4S)-2-(3-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]piperidine is CC[C@]1(c2cccc(Cl)c2)OC[C@H]([C@@H]2CCCCN2)O1.
What is the InChIKey of (2S)-2-[(2S,4S)-2-(3-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]piperidine?
The InChIKey is VQQSKOZPLLNEJJ-XHSDSOJGSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-2-16(12-6-5-7-13(17)10-12)19-11-15(20-16)14-8-3-4-9-18-14/h5-7,10,14-15,18H,2-4,8-9,11H2,1H3/t14-,15+,16-/m0/s1.
What are the key properties of (2S)-2-[(2S,4S)-2-(3-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]piperidine?
(2S)-2-[(2S,4S)-2-(3-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]piperidine has a molecular weight of 295.81 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,4S)-2-(3-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]piperidine is sourced from PubChem (CID 15749463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).